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AURORAFEINCHEMIE-ZINC05345891

 MMsINC code: MMs00474158
Type: Neutral
Formula: C22H28N4O4
SMILES:   O=C1Nc2c(ccc(C)c2C)C12NC(C1C2C(=O)N(CCCC)C1=O)CCC(=O)N
InChI:   InChI=1/C22H28N4O4/c1-4-5-10-26-19(28)16-14(8-9-15(23)27)25-22(17(16)20(26)29)13-7-6-11(2)12(3)18(13)24-21(22)30/h6-7,14,16-17,25H,4-5,8-10H2,1-3H3,(H2,23,27)(H,24,30)/t14-,16+,17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.78168  SlogP: 1.40094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123579  Sterimol/B1: 2.1924  Sterimol/B2: 2.72028  Sterimol/B3: 5.92917
  Sterimol/B4: 9.44725  Sterimol/L: 16.8453 
 
 Surface and Volume Properties
  Accessible surface: 659.066  Positive charged surface: 448.878  Negative charged surface: 210.188  Volume: 387.5
  Hydrophobic surface: 420.491  Hydrophilic surface: 238.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.